5-[[1,3-bis[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]-5-oxopentanoic acid

C84H131N7O42 — CID 155677056

About 5-[[1,3-bis[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]-5-oxopentanoic acid

5-[[1,3-bis[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 155677056) has the molecular formula C84H131N7O42 and a molecular weight of 1910.98 g/mol. Its IUPAC name is 5-[[1,3-bis[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[1,3-bis[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 155677056
• Molecular Formula: C84H131N7O42
• Molecular Weight: 1910.98 g/mol
• Exact Mass: 1909.83
• IUPAC Name: 5-[[1,3-bis[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(=O)OC[C@H]1O[C@H](OCCCCC(=O)NCCCNC(=O)CCOCC(COCCC(=O)NCCCNC(=O)CCCCO[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C2OC(C)=O)(COCCC(=O)NCCCNC(=O)CCCCO[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)NC(=O)CCCC(=O)O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C84H131N7O42/c1-49(92)119-43-61-72(122-52(4)95)75(125-55(7)98)78(128-58(10)101)81(131-61)116-37-16-13-23-64(104)85-31-20-34-88-67(107)28-40-113-46-84(91-70(110)26-19-27-71(111)112,47-114-41-29-68(108)89-35-21-32-86-65(105)24-14-17-38-117-82-79(129-59(11)102)76(126-56(8)99)73(123-53(5)96)62(132-82)44-120-50(2)93)48-115-42-30-69(109)90-36-22-33-87-66(106)25-15-18-39-118-83-80(130-60(12)103)77(127-57(9)100)74(124-54(6)97)63(133-83)45-121-51(3)94/h61-63,72-83H,13-48H2,1-12H3,(H,85,104)(H,86,105)(H,87,106)(H,88,107)(H,89,108)(H,90,109)(H,91,110)(H,111,112)/t61-,62-,63-,72-,73-,74-,75+,76+,77+,78+,79+,80?,81+,82+,83+/m1/s1
• InChIKey: JFQIBKOWMMQNEN-NGTASKOJSA-N
• XLogP: -1.01
• TPSA: 639.67 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 41
• Rotatable Bonds: 65
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1910.98
LogP ≤ 5	-1.01
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[1,3-bis[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[1,3-bis[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]-5-oxopentanoic acid (CID 155677056) is 5-[[1,3-bis[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[1,3-bis[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[1,3-bis[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]-5-oxopentanoic acid is CC(=O)OC[C@H]1O[C@H](OCCCCC(=O)NCCCNC(=O)CCOCC(COCCC(=O)NCCCNC(=O)CCCCO[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C2OC(C)=O)(COCCC(=O)NCCCNC(=O)CCCCO[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)NC(=O)CCCC(=O)O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of 5-[[1,3-bis[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is JFQIBKOWMMQNEN-NGTASKOJSA-N. The full InChI is InChI=1S/C84H131N7O42/c1-49(92)119-43-61-72(122-52(4)95)75(125-55(7)98)78(128-58(10)101)81(131-61)116-37-16-13-23-64(104)85-31-20-34-88-67(107)28-40-113-46-84(91-70(110)26-19-27-71(111)112,47-114-41-29-68(108)89-35-21-32-86-65(105)24-14-17-38-117-82-79(129-59(11)102)76(126-56(8)99)73(123-53(5)96)62(132-82)44-120-50(2)93)48-115-42-30-69(109)90-36-22-33-87-66(106)25-15-18-39-118-83-80(130-60(12)103)77(127-57(9)100)74(124-54(6)97)63(133-83)45-121-51(3)94/h61-63,72-83H,13-48H2,1-12H3,(H,85,104)(H,86,105)(H,87,106)(H,88,107)(H,89,108)(H,90,109)(H,91,110)(H,111,112)/t61-,62-,63-,72-,73-,74-,75+,76+,77+,78+,79+,80?,81+,82+,83+/m1/s1.

What are the key properties of 5-[[1,3-bis[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]-5-oxopentanoic acid?

5-[[1,3-bis[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1910.98 g/mol, XLogP of -1.01, 65 rotatable bonds, 8 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1,3-bis[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 155677056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).